1.0 2010-04-08 22:14:57 UTC 2015-07-21 06:44:39 UTC FDB020327 Adlumidiceine Alkaloid from Papaver rhoeas (corn poppy) 5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9CI C21H21NO7 399.3939 399.131802031 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid 51059-65-5 CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1 InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) ZWRGIDKDYJXLHP-UHFFFAOYSA-N belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic compounds Phenylpropanoids and polyketides Stilbenes Aromatic heteropolycyclic compounds Acetals Amino acids Aralkylamines Aryl alkyl ketones Benzodioxoles Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Phenethylamines Trialkylamines Acetal Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzodioxole Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenethylamine Stilbene Tertiary aliphatic amine Tertiary amine logp 1.65 ALOGPS logs -3.59 ALOGPS solubility 1.02e-01 g/l ALOGPS melting_point Mp 244-246° logp -0.23 ChemAxon pka_strongest_acidic 3.43 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid ChemAxon average_mass 399.3939 ChemAxon mono_mass 399.131802031 ChemAxon smiles CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1 ChemAxon formula C21H21NO7 ChemAxon inchi InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) ChemAxon inchikey ZWRGIDKDYJXLHP-UHFFFAOYSA-N ChemAxon polar_surface_area 94.53 ChemAxon refractivity 103.27 ChemAxon polarizability 40.88 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16300 Specdb::CMs 46826 Specdb::CMs 134623 Specdb::CMs 142357 Specdb::NmrOneD 41262 Specdb::NmrOneD 41263 Specdb::NmrOneD 41264 Specdb::NmrOneD 41265 Specdb::NmrOneD 41266 Specdb::NmrOneD 41267 Specdb::NmrOneD 41268 Specdb::NmrOneD 41269 Specdb::NmrOneD 41270 Specdb::NmrOneD 41271 Specdb::NmrOneD 41272 Specdb::NmrOneD 41273 Specdb::NmrOneD 41274 Specdb::NmrOneD 41275 Specdb::NmrOneD 41276 Specdb::NmrOneD 41277 Specdb::NmrOneD 41278 Specdb::NmrOneD 41279 Specdb::NmrOneD 41280 Specdb::NmrOneD 41281 Specdb::MsMs 302107 Specdb::MsMs 302108 Specdb::MsMs 302109 Specdb::MsMs 344746 Specdb::MsMs 344747 Specdb::MsMs 344748 Specdb::MsMs 2271825 Specdb::MsMs 2271826 Specdb::MsMs 2271827 Specdb::MsMs 3067694 Specdb::MsMs 3067695 Specdb::MsMs 3067696 HMDB40552 #<Reference:0x000055ce32dd1bd8>